2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 639112
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)CC(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)CC(=O)N1CCOCC1
• InChI: InChI=1S/C22H26N2O4/c1-16-2-4-17(5-3-16)18-12-19-14-23(6-11-28-22(19)20(25)13-18)15-21(26)24-7-9-27-10-8-24/h2-5,12-13,25H,6-11,14-15H2,1H3
• InChIKey: STXAPXIJYMDWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-(morpholin-4-yl)ethanone
• 别名: 7-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.652264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6391972
• LogD (pH = 7.4): 2.3183503
• Log P: 2.34242
• 摩尔折射率: 108.0279 cm^3
• 极化性: 42.85468 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.26
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3